5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine

C25H33F2N5S — CID 70975222

IUPAC5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCNc1nsc(N(CC(C)(C)c2ccc(F)cc2)CC(C)(CN)c2ccc(F)cc2)n1
InChIInChI=1S/C25H33F2N5S/c1-5-14-29-22-30-23(33-31-22)32(16-24(2,3)18-6-10-20(26)11-7-18)17-25(4,15-28)19-8-12-21(27)13-9-19/h6-13H,5,14-17,28H2,1-4H3,(H,29,31)
InChIKeyXILGTYKQSCQASP-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.34
Rot. Bonds11

About 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine

5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 70975222) has the molecular formula C25H33F2N5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine
PubChem CID70975222
Molecular FormulaC25H33F2N5S
Molecular Weight473.64 g/mol
Exact Mass473.24
IUPAC Name5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCNc1nsc(N(CC(C)(C)c2ccc(F)cc2)CC(C)(CN)c2ccc(F)cc2)n1
InChIInChI=1S/C25H33F2N5S/c1-5-14-29-22-30-23(33-31-22)32(16-24(2,3)18-6-10-20(26)11-7-18)17-25(4,15-28)19-8-12-21(27)13-9-19/h6-13H,5,14-17,28H2,1-4H3,(H,29,31)
InChIKeyXILGTYKQSCQASP-UHFFFAOYSA-N
XLogP5.34
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine (CID 70975222) is 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine is CCCNc1nsc(N(CC(C)(C)c2ccc(F)cc2)CC(C)(CN)c2ccc(F)cc2)n1.
What is the InChIKey of 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is XILGTYKQSCQASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5S/c1-5-14-29-22-30-23(33-31-22)32(16-24(2,3)18-6-10-20(26)11-7-18)17-25(4,15-28)19-8-12-21(27)13-9-19/h6-13H,5,14-17,28H2,1-4H3,(H,29,31).
What are the key properties of 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine?
5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 473.64 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-amino-2-(4-fluorophenyl)-2-methylpropyl]-5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propyl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 70975222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).